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Pressure–temperature dependence of thermodynamic properties of rutile (TiO2): A first-principles study

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Abstract

Ab-initio calculations of thermal properties of rutile (TiO2) have been performed by using the projector augmented-wave (PAW) method within the generalized gradient approximation (GGA). Both pressure- and temperature-dependent thermodynamic properties such as the bulk modulus, thermal expansion, thermal expansion coefficient, heat capacity at constant volume and constant pressure were calculated using two different models based on the quasiharmonic approximation (QHA): the Debye–Slater and Debye–Grüneisen model with Dugdale–MacDonald (DM) approximation. Also, the empirical energy corrections were applied to the results to correct the systematic errors introduced by the functional. It is found that the Debye–Grüneisen model provides more accurate estimates than the Debye-Slater models, especially after empirical energy correction.

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Acknowledgements

The authors would like to thank Dr M A Blanco and his coworkers for their GIBBS code.

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Authors and Affiliations

  1. Department of Physics, Faculty of Science, Urmia Branch, Islamic Azad University, Urmia, Iran

    HALEH KANGARLOU & ARASH ABDOLLAHI

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  1. HALEH KANGARLOU
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  2. ARASH ABDOLLAHI
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Correspondence to HALEH KANGARLOU.

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KANGARLOU, H., ABDOLLAHI, A. Pressure–temperature dependence of thermodynamic properties of rutile (TiO2): A first-principles study. Pramana - J Phys 86, 117–126 (2016). https://doi.org/10.1007/s12043-015-0966-z

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  • DOI: https://doi.org/10.1007/s12043-015-0966-z

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